8C7Z

Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2308

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-25
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.976254
Spacegroup name	P 32 2 1
Unit cell lengths	67.280, 67.280, 140.764
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	58.270 - 2.230
R-factor	0.216
Rwork	0.214
R-free	0.26130
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.452
Data reduction software	xia2
Data scaling software	DIALS
Phasing software	PHASER (1.20.1_4487)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.270	2.270
High resolution limit [Å]	2.230	2.230
Rmerge	0.698	4.218
Number of reflections	18645	895
<I/σ(I)>	3.66	0.55
Completeness [%]	100.0	99.33
Redundancy	20.4	21.3
CC(1/2)	0.985	0.696

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	277	1.7 M Ammonium sulphate, 0.1M tris pH 8, 8% glycerol